1-ethyl-3-(morpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

• ChemBase ID: 390680
• Molecular Formular: C20H28N4O2S
• Molecular Mass: 388.52692
• Monoisotopic Mass: 388.19329716
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCc1sccc1)C(=O)N1CCOCC1
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCc1cccs1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H28N4O2S/c1-2-24-18-6-5-15(21-8-7-16-4-3-13-27-16)14-17(18)19(22-24)20(25)23-9-11-26-12-10-23/h3-4,13,15,21H,2,5-12,14H2,1H3
• InChIKey: GWEVLDJSFRKSMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-(morpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine
• IUPAC Traditional name: 1-ethyl-3-(morpholine-4-carbonyl)-N-[2-(thiophen-2-yl)ethyl]-4,5,6,7-tetrahydroindazol-5-amine
• Synonyms: 1-ethyl-3-(4-morpholinylcarbonyl)-N-[2-(2-thienyl)ethyl]-4,5,6,7-tetrahydro-1H-indazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.89867663
• LogD (pH = 7.4): -0.014099351
• Log P: 2.3045998
• Molar Refractivity: 119.2675 cm^3
• Polarizability: 40.79142 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.39
• LOG S: -4.25
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5